2-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxybutan-2-amine

C11H14BrClFNO — CID 106761632

IUPAC2-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxybutan-2-amine
SMILESCOCCC(C)(N)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C11H14BrClFNO/c1-11(15,5-6-16-2)7-3-4-8(12)9(13)10(7)14/h3-4H,5-6,15H2,1-2H3
InChIKeyANXURGSUVBNOMG-UHFFFAOYSA-N
MW310.59 g/mol
LogP3.45
Rot. Bonds4

About 2-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxybutan-2-amine

2-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxybutan-2-amine (PubChem CID 106761632) has the molecular formula C11H14BrClFNO and a molecular weight of 310.59 g/mol. Its IUPAC name is 2-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxybutan-2-amine.

Molecular Properties

Compound Name2-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxybutan-2-amine
PubChem CID106761632
Molecular FormulaC11H14BrClFNO
Molecular Weight310.59 g/mol
Exact Mass308.99
IUPAC Name2-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxybutan-2-amine
SMILESCOCCC(C)(N)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C11H14BrClFNO/c1-11(15,5-6-16-2)7-3-4-8(12)9(13)10(7)14/h3-4H,5-6,15H2,1-2H3
InChIKeyANXURGSUVBNOMG-UHFFFAOYSA-N
XLogP3.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.59
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxybutan-2-amine?
The IUPAC name of 2-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxybutan-2-amine (CID 106761632) is 2-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxybutan-2-amine.
What is the SMILES notation for 2-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxybutan-2-amine?
The canonical SMILES for 2-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxybutan-2-amine is COCCC(C)(N)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 2-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxybutan-2-amine?
The InChIKey is ANXURGSUVBNOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClFNO/c1-11(15,5-6-16-2)7-3-4-8(12)9(13)10(7)14/h3-4H,5-6,15H2,1-2H3.
What are the key properties of 2-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxybutan-2-amine?
2-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxybutan-2-amine has a molecular weight of 310.59 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxybutan-2-amine is sourced from PubChem (CID 106761632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).